GENERAL INFO

Title: 000264110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1992.48923563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2822 -3.3017 -0.3649 4.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4761 -127.8697 -109.5996 -0.9993 -3.8458 -1.2473

JOB |

Energies

Energy Value Units
SCF Done: -1992.48914621 Eh
Zero-point correction 0.196092 Eh
Thermal correction to Energy 0.210688 Eh
Thermal correction to Enthalpy 0.211632 Eh
Thermal correction to Gibbs Free Energy 0.153995 Eh
Sum of electronic and zero-point Energies -1992.293055 Eh
Sum of electronic and thermal Energies -1992.278458 Eh
Sum of electronic and thermal Enthalpies -1992.277514 Eh
Sum of electronic and thermal Free Energies -1992.335151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9193 -3.5344 0.2544 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0113 -128.3952 -109.3108 4.7146 -3.6997 0.1447

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